methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H22N2O3S — CID 60594501

IUPACmethyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCc1ccc(CC(=O)Nc2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C18H22N2O3S/c1-4-5-6-13-7-9-14(10-8-13)11-15(21)20-18-19-12(2)16(24-18)17(22)23-3/h7-10H,4-6,11H2,1-3H3,(H,19,20,21)
InChIKeyDDJASIPXCNVSGL-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.76
Rot. Bonds7

About methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 60594501) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID60594501
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCc1ccc(CC(=O)Nc2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C18H22N2O3S/c1-4-5-6-13-7-9-14(10-8-13)11-15(21)20-18-19-12(2)16(24-18)17(22)23-3/h7-10H,4-6,11H2,1-3H3,(H,19,20,21)
InChIKeyDDJASIPXCNVSGL-UHFFFAOYSA-N
XLogP3.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3582528
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
ethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41145800
2-(4-butylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 30273255
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8797725
methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82154875
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
4-methyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 28803701
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 60594501) is methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCc1ccc(CC(=O)Nc2nc(C)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DDJASIPXCNVSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-5-6-13-7-9-14(10-8-13)11-15(21)20-18-19-12(2)16(24-18)17(22)23-3/h7-10H,4-6,11H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60594501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).